1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane

C27H40O — CID 54247770

IUPAC1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane
SMILESCC=CCOC1CCC(c2ccc(C34CCC(CCC)(CC3)CC4)cc2)CC1
InChIInChI=1S/C27H40O/c1-3-5-21-28-25-12-8-23(9-13-25)22-6-10-24(11-7-22)27-18-15-26(14-4-2,16-19-27)17-20-27/h3,5-7,10-11,23,25H,4,8-9,12-21H2,1-2H3
InChIKeyQUNBUQQVPNMAMN-UHFFFAOYSA-N
MW380.62 g/mol
LogP7.70
Rot. Bonds7

About 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane

1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane (PubChem CID 54247770) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane
PubChem CID54247770
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane
SMILESCC=CCOC1CCC(c2ccc(C34CCC(CCC)(CC3)CC4)cc2)CC1
InChIInChI=1S/C27H40O/c1-3-5-21-28-25-12-8-23(9-13-25)22-6-10-24(11-7-22)27-18-15-26(14-4-2,16-19-27)17-20-27/h3,5-7,10-11,23,25H,4,8-9,12-21H2,1-2H3
InChIKeyQUNBUQQVPNMAMN-UHFFFAOYSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane with MolForge

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Related Compounds

(2S,5S)-2-[(E)-but-2-enoxy]-5-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756399
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
CID 70223910
[4-[4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] (E)-but-2-enoate
CID 162336087
1-[(E)-but-2-enoxy]-4-(4-butylcyclohexyl)benzene
CID 170842005
(2S,5S)-2-[(E)-hept-2-enoxy]-5-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]-1,4-dioxane
CID 86756405
1-[4-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 18689218
1-[4-[(E)-but-2-enoxy]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 118302717
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
4-[5-[4-[(E)-but-2-enoxy]cyclohexyl]pyrimidin-2-yl]benzonitrile
CID 70371955
acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol
CID 71321564
1-methyl-4-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene
CID 70849692
2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane (CID 54247770) is 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane is CC=CCOC1CCC(c2ccc(C34CCC(CCC)(CC3)CC4)cc2)CC1.
What is the InChIKey of 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane?
The InChIKey is QUNBUQQVPNMAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O/c1-3-5-21-28-25-12-8-23(9-13-25)22-6-10-24(11-7-22)27-18-15-26(14-4-2,16-19-27)17-20-27/h3,5-7,10-11,23,25H,4,8-9,12-21H2,1-2H3.
What are the key properties of 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane?
1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane has a molecular weight of 380.62 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-but-2-enoxycyclohexyl)phenyl]-4-propylbicyclo[2.2.2]octane is sourced from PubChem (CID 54247770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).